REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qr0_1_U DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.608 176.600 0.013 0.000 1.382 13 E CA 0.000 56.406 56.400 0.011 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 1.362 121.286 119.914 0.017 0.000 2.655 14 V HA 0.245 4.365 4.120 0.000 0.000 0.300 14 V C 0.166 176.274 176.094 0.024 0.000 1.044 14 V CA -0.502 61.811 62.300 0.022 0.000 1.095 14 V CB 0.878 32.717 31.823 0.027 0.000 0.952 14 V HN 0.455 nan 8.190 nan 0.000 0.485 15 V N 6.080 126.010 119.914 0.026 0.000 2.498 15 V HA 0.247 4.367 4.120 0.000 0.000 0.279 15 V C 0.591 176.710 176.094 0.042 0.000 1.048 15 V CA -0.793 61.522 62.300 0.025 0.000 0.967 15 V CB 0.770 32.602 31.823 0.016 0.000 0.988 15 V HN 0.856 nan 8.190 nan 0.000 0.473 16 K N 3.300 123.729 120.400 0.048 0.000 2.138 16 K HA 0.233 4.553 4.320 0.000 0.000 0.251 16 K C 0.859 177.526 176.600 0.113 0.000 1.015 16 K CA -0.435 55.903 56.287 0.085 0.000 0.917 16 K CB 0.908 33.456 32.500 0.079 0.000 1.021 16 K HN 0.509 nan 8.250 nan 0.000 0.485 17 F N 1.490 121.453 119.950 0.022 0.000 2.069 17 F HA -0.238 4.289 4.527 0.000 0.000 0.298 17 F C 2.057 177.889 175.800 0.053 0.000 1.113 17 F CA 1.728 59.750 58.000 0.036 0.000 1.214 17 F CB -0.022 38.986 39.000 0.014 0.000 0.978 17 F HN 0.349 nan 8.300 nan 0.000 0.474 18 M N 0.303 119.990 119.600 0.145 0.000 2.213 18 M HA -0.191 4.289 4.480 0.000 0.000 0.263 18 M C 1.623 177.904 176.300 -0.033 0.000 1.062 18 M CA 1.414 56.734 55.300 0.033 0.000 1.105 18 M CB -1.232 31.427 32.600 0.098 0.000 1.385 18 M HN 0.188 nan 8.290 nan 0.000 0.417 19 D N -0.207 120.181 120.400 -0.020 0.000 2.123 19 D HA -0.075 4.565 4.640 0.000 0.000 0.200 19 D C 2.232 178.500 176.300 -0.053 0.000 0.976 19 D CA 0.973 54.959 54.000 -0.025 0.000 0.831 19 D CB -0.183 40.613 40.800 -0.007 0.000 0.974 19 D HN 0.138 nan 8.370 nan 0.000 0.469 20 V N 0.569 120.431 119.914 -0.086 0.000 2.295 20 V HA -0.262 3.858 4.120 0.000 0.000 0.246 20 V C 2.194 178.210 176.094 -0.130 0.000 1.049 20 V CA 1.366 63.605 62.300 -0.101 0.000 1.024 20 V CB -0.662 31.098 31.823 -0.105 0.000 0.648 20 V HN 0.170 nan 8.190 nan 0.000 0.447 21 Y N 0.874 120.950 120.300 -0.373 0.000 2.097 21 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 21 Y C 2.752 178.560 175.900 -0.154 0.000 1.152 21 Y CA 2.194 60.093 58.100 -0.335 0.000 1.136 21 Y CB -0.236 37.893 38.460 -0.552 0.000 0.975 21 Y HN 0.258 nan 8.280 nan 0.000 0.498 22 Q N -0.426 119.412 119.800 0.064 0.000 2.124 22 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 22 Q C 2.250 178.200 176.000 -0.082 0.000 0.977 22 Q CA 1.627 57.443 55.803 0.021 0.000 0.850 22 Q CB -0.142 28.602 28.738 0.010 0.000 0.901 22 Q HN 0.491 nan 8.270 nan 0.000 0.429 23 R N 0.060 120.505 120.500 -0.092 0.000 2.193 23 R HA -0.024 4.316 4.340 0.000 0.000 0.213 23 R C 1.746 178.007 176.300 -0.066 0.000 1.055 23 R CA 1.253 57.283 56.100 -0.116 0.000 0.995 23 R CB 0.186 30.451 30.300 -0.058 0.000 0.893 23 R HN 0.125 nan 8.270 nan 0.000 0.459 24 S N -1.145 114.516 115.700 -0.066 0.000 2.601 24 S HA 0.108 4.578 4.470 0.000 0.000 0.244 24 S C -0.340 174.225 174.600 -0.059 0.000 1.001 24 S CA -0.782 57.396 58.200 -0.037 0.000 0.984 24 S CB 0.001 63.156 63.200 -0.076 0.000 0.842 24 S HN 0.184 nan 8.310 nan 0.000 0.474 25 Y N 1.629 121.809 120.300 -0.201 0.000 2.320 25 Y HA 0.439 4.989 4.550 0.000 0.000 0.324 25 Y C 0.628 176.540 175.900 0.020 0.000 1.190 25 Y CA -1.924 56.056 58.100 -0.199 0.000 1.215 25 Y CB 0.925 39.238 38.460 -0.245 0.000 1.221 25 Y HN 0.364 nan 8.280 nan 0.000 0.486 26 c N 9.415 127.595 118.600 -0.700 0.000 2.250 26 c HA 0.115 4.685 4.570 0.000 0.000 0.405 26 c C -0.304 173.700 174.090 -0.142 0.000 1.516 26 c CA 0.427 56.495 56.329 -0.434 0.000 1.412 26 c CB -2.838 39.325 42.510 -0.578 0.000 2.534 26 c HN 0.918 nan 8.230 nan 0.000 0.621 27 H N 4.402 123.382 119.070 -0.151 0.000 3.008 27 H HA 0.666 5.222 4.556 0.000 0.000 0.354 27 H C -3.372 171.934 175.328 -0.037 0.000 1.252 27 H CA -2.335 53.676 56.048 -0.062 0.000 1.117 27 H CB 0.815 30.570 29.762 -0.011 0.000 1.857 27 H HN 0.308 nan 8.280 nan 0.000 0.547 28 P HA 0.386 nan 4.420 nan 0.000 0.276 28 P C -0.460 176.660 177.300 -0.300 0.000 1.230 28 P CA -0.198 62.804 63.100 -0.164 0.000 0.776 28 P CB 1.097 32.788 31.700 -0.014 0.000 0.888 29 I N 0.236 120.641 120.570 -0.275 0.000 2.827 29 I HA 0.242 4.412 4.170 0.000 0.000 0.298 29 I C -0.331 175.704 176.117 -0.137 0.000 1.235 29 I CA -1.231 59.930 61.300 -0.231 0.000 1.021 29 I CB 2.362 40.160 38.000 -0.336 0.000 1.259 29 I HN 0.227 nan 8.210 nan 0.000 0.427 30 E N 4.211 124.356 120.200 -0.092 0.000 2.383 30 E HA 0.127 4.477 4.350 0.000 0.000 0.257 30 E C -1.185 175.356 176.600 -0.097 0.000 1.079 30 E CA 0.372 56.720 56.400 -0.087 0.000 0.934 30 E CB 0.475 30.138 29.700 -0.062 0.000 0.978 30 E HN 0.507 nan 8.360 nan 0.000 0.462 31 T N 4.791 119.274 114.554 -0.118 0.000 2.885 31 T HA 0.373 4.723 4.350 0.000 0.000 0.285 31 T C -0.232 174.388 174.700 -0.134 0.000 1.019 31 T CA -0.676 61.353 62.100 -0.118 0.000 1.010 31 T CB 0.836 69.629 68.868 -0.125 0.000 1.022 31 T HN 0.379 nan 8.240 nan 0.000 0.466 32 L N 2.961 124.112 121.223 -0.120 0.000 2.255 32 L HA 0.490 4.830 4.340 0.000 0.000 0.289 32 L C -0.538 176.245 176.870 -0.144 0.000 1.046 32 L CA -0.691 54.068 54.840 -0.134 0.000 0.816 32 L CB 0.851 42.848 42.059 -0.104 0.000 1.197 32 L HN 0.344 nan 8.230 nan 0.000 0.427 33 V N 2.287 122.081 119.914 -0.200 0.000 2.435 33 V HA 0.209 4.329 4.120 0.000 0.000 0.290 33 V C 0.084 176.052 176.094 -0.210 0.000 1.030 33 V CA -0.773 61.406 62.300 -0.201 0.000 0.881 33 V CB 1.828 33.496 31.823 -0.257 0.000 0.983 33 V HN 0.576 nan 8.190 nan 0.000 0.445 34 D N 2.988 123.312 120.400 -0.127 0.000 2.390 34 D HA 0.172 4.812 4.640 0.000 0.000 0.249 34 D C 1.119 177.359 176.300 -0.100 0.000 1.144 34 D CA 0.152 54.102 54.000 -0.083 0.000 0.880 34 D CB 1.290 42.094 40.800 0.008 0.000 1.182 34 D HN 0.451 nan 8.370 nan 0.000 0.451 35 I N 3.419 123.910 120.570 -0.132 0.000 2.286 35 I HA -0.262 3.908 4.170 0.000 0.000 0.248 35 I C 2.020 178.150 176.117 0.021 0.000 1.115 35 I CA 0.427 61.618 61.300 -0.180 0.000 1.392 35 I CB -0.165 37.605 38.000 -0.382 0.000 1.065 35 I HN 0.417 nan 8.210 nan 0.000 0.418 36 F N 1.444 121.394 119.950 -0.000 0.000 2.126 36 F HA -0.289 4.239 4.527 0.000 0.000 0.299 36 F C 2.713 178.541 175.800 0.047 0.000 1.096 36 F CA 1.710 59.767 58.000 0.096 0.000 1.255 36 F CB -0.989 38.085 39.000 0.124 0.000 0.997 36 F HN 0.183 nan 8.300 nan 0.000 0.479 37 Q N -0.199 119.708 119.800 0.178 0.000 2.135 37 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 37 Q C 2.021 178.045 176.000 0.038 0.000 0.981 37 Q CA 1.680 57.521 55.803 0.064 0.000 0.856 37 Q CB 0.036 28.789 28.738 0.025 0.000 0.902 37 Q HN 0.307 nan 8.270 nan 0.000 0.425 38 E N -0.493 119.710 120.200 0.004 0.000 2.051 38 E HA -0.074 4.276 4.350 0.000 0.000 0.189 38 E C -0.103 176.569 176.600 0.121 0.000 0.979 38 E CA 0.771 57.151 56.400 -0.033 0.000 0.803 38 E CB 0.243 29.834 29.700 -0.183 0.000 0.761 38 E HN 0.303 nan 8.360 nan 0.000 0.451 39 Y N 0.954 121.292 120.300 0.064 0.000 2.842 39 Y HA 0.241 4.792 4.550 0.000 0.000 0.334 39 Y C -1.685 174.262 175.900 0.077 0.000 1.019 39 Y CA -3.464 54.660 58.100 0.040 0.000 1.258 39 Y CB 0.935 39.394 38.460 -0.002 0.000 1.106 39 Y HN 0.000 nan 8.280 nan 0.000 0.545 40 P HA 0.019 nan 4.420 nan 0.000 0.240 40 P C 0.296 177.567 177.300 -0.049 0.000 1.190 40 P CA 0.789 63.867 63.100 -0.037 0.000 0.781 40 P CB 0.691 32.353 31.700 -0.063 0.000 0.931 41 D N 0.151 120.559 120.400 0.012 0.000 2.289 41 D HA -0.041 4.599 4.640 0.000 0.000 0.207 41 D C 0.543 176.852 176.300 0.014 0.000 0.966 41 D CA 0.723 54.717 54.000 -0.010 0.000 0.868 41 D CB -0.107 40.675 40.800 -0.030 0.000 0.943 41 D HN 0.267 nan 8.370 nan 0.000 0.514 42 E N 1.285 121.531 120.200 0.078 0.000 1.924 42 E HA 0.158 4.508 4.350 0.000 0.000 0.261 42 E C 1.127 177.894 176.600 0.278 0.000 1.088 42 E CA -0.074 56.378 56.400 0.086 0.000 0.909 42 E CB 0.723 30.485 29.700 0.105 0.000 1.112 42 E HN 0.382 nan 8.360 nan 0.000 0.425 43 I N -0.130 120.565 120.570 0.208 0.000 3.790 43 I HA -0.082 4.089 4.170 0.000 0.000 0.305 43 I C 1.890 178.176 176.117 0.282 0.000 1.253 43 I CA -0.056 61.428 61.300 0.307 0.000 1.355 43 I CB -0.263 37.813 38.000 0.127 0.000 1.137 43 I HN 0.172 nan 8.210 nan 0.000 0.435 44 E N 2.356 122.705 120.200 0.248 0.000 2.187 44 E HA -0.208 4.142 4.350 0.000 0.000 0.199 44 E C 0.276 177.028 176.600 0.254 0.000 1.004 44 E CA 1.288 57.846 56.400 0.264 0.000 0.813 44 E CB -0.696 29.195 29.700 0.319 0.000 0.736 44 E HN 0.556 nan 8.360 nan 0.000 0.468 45 Y N 0.339 120.568 120.300 -0.118 0.000 2.316 45 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 45 Y C 0.914 176.489 175.900 -0.541 0.000 1.267 45 Y CA -1.094 56.788 58.100 -0.364 0.000 1.311 45 Y CB 1.079 39.165 38.460 -0.622 0.000 1.267 45 Y HN -0.181 nan 8.280 nan 0.000 0.516 46 I N 2.952 123.297 120.570 -0.375 0.000 2.378 46 I HA 0.205 4.375 4.170 0.000 0.000 0.291 46 I C -1.127 174.750 176.117 -0.400 0.000 0.992 46 I CA -0.615 60.454 61.300 -0.386 0.000 1.154 46 I CB 1.130 39.013 38.000 -0.194 0.000 1.315 46 I HN 0.396 nan 8.210 nan 0.000 0.448 47 F N 5.308 125.219 119.950 -0.066 0.000 2.420 47 F HA 0.446 4.973 4.527 0.000 0.000 0.342 47 F C 0.438 176.211 175.800 -0.045 0.000 1.113 47 F CA -0.632 57.352 58.000 -0.026 0.000 1.059 47 F CB 1.149 40.132 39.000 -0.028 0.000 1.128 47 F HN 0.246 nan 8.300 nan 0.000 0.475 48 K N 5.353 125.853 120.400 0.166 0.000 2.463 48 K HA 0.407 4.727 4.320 0.000 0.000 0.255 48 K C -2.743 173.902 176.600 0.074 0.000 0.942 48 K CA -2.074 54.260 56.287 0.078 0.000 0.814 48 K CB 1.888 34.408 32.500 0.034 0.000 1.122 48 K HN 0.241 nan 8.250 nan 0.000 0.425 49 P HA -0.010 nan 4.420 nan 0.000 0.272 49 P C 0.362 177.679 177.300 0.028 0.000 1.230 49 P CA -0.123 62.985 63.100 0.014 0.000 0.788 49 P CB 1.081 32.769 31.700 -0.020 0.000 0.949 50 S N -0.078 115.626 115.700 0.007 0.000 2.522 50 S HA 0.009 4.479 4.470 0.000 0.000 0.227 50 S C 0.973 175.540 174.600 -0.056 0.000 0.986 50 S CA 0.231 58.434 58.200 0.005 0.000 0.929 50 S CB -1.148 62.039 63.200 -0.022 0.000 0.769 50 S HN 0.736 nan 8.310 nan 0.000 0.529 51 C N 0.078 119.323 119.300 -0.092 0.000 3.080 51 C HA 0.960 5.420 4.460 0.000 0.000 0.307 51 C C -0.576 174.286 174.990 -0.212 0.000 1.311 51 C CA -0.590 58.333 59.018 -0.159 0.000 1.533 51 C CB 1.209 28.877 27.740 -0.120 0.000 1.970 51 C HN 0.636 nan 8.230 nan 0.000 0.467 52 V N -2.618 117.104 119.914 -0.319 0.000 3.007 52 V HA 0.892 5.013 4.120 0.000 0.000 0.311 52 V C -3.022 172.887 176.094 -0.309 0.000 1.120 52 V CA -1.891 60.194 62.300 -0.358 0.000 0.980 52 V CB 1.934 33.370 31.823 -0.644 0.000 1.033 52 V HN 0.899 nan 8.190 nan 0.000 0.429 53 P HA 0.562 nan 4.420 nan 0.000 0.291 53 P C -1.073 176.114 177.300 -0.189 0.000 1.340 53 P CA -0.122 62.871 63.100 -0.178 0.000 0.799 53 P CB 1.052 32.680 31.700 -0.119 0.000 0.917 54 L N 3.286 124.388 121.223 -0.201 0.000 2.323 54 L HA 0.578 4.918 4.340 0.000 0.000 0.265 54 L C 0.573 177.347 176.870 -0.160 0.000 1.012 54 L CA -1.261 53.466 54.840 -0.189 0.000 0.820 54 L CB 1.768 43.680 42.059 -0.244 0.000 1.334 54 L HN 0.132 nan 8.230 nan 0.000 0.427 55 M N 2.515 122.030 119.600 -0.142 0.000 2.120 55 M HA 0.412 4.892 4.480 0.000 0.000 0.354 55 M C -0.532 175.652 176.300 -0.193 0.000 1.287 55 M CA -0.058 55.167 55.300 -0.125 0.000 1.103 55 M CB 0.522 33.081 32.600 -0.067 0.000 1.623 55 M HN 0.418 nan 8.290 nan 0.000 0.471 56 R N 1.278 121.674 120.500 -0.173 0.000 2.771 56 R HA 0.441 4.782 4.340 0.000 0.000 0.274 56 R C -1.252 175.053 176.300 0.010 0.000 0.987 56 R CA -0.608 55.390 56.100 -0.170 0.000 0.908 56 R CB 1.819 31.987 30.300 -0.219 0.000 1.213 56 R HN 0.681 nan 8.270 nan 0.000 0.468 57 c N 2.129 120.880 118.600 0.251 0.000 2.619 57 c HA 0.490 5.060 4.570 0.000 0.000 0.389 57 c C 1.210 175.275 174.090 -0.041 0.000 1.314 57 c CA 0.034 56.394 56.329 0.051 0.000 1.678 57 c CB -0.758 41.759 42.510 0.011 0.000 2.398 57 c HN 0.784 nan 8.230 nan 0.000 0.582 58 G N 1.782 110.504 108.800 -0.129 0.000 3.175 58 G HA2 0.840 4.800 3.960 0.000 0.000 0.255 58 G HA3 0.840 4.800 3.960 0.000 0.000 0.255 58 G C -0.165 174.652 174.900 -0.139 0.000 1.352 58 G CA 0.168 45.193 45.100 -0.125 0.000 1.037 58 G HN 1.467 nan 8.290 nan 0.000 0.556 59 G N -2.422 106.316 108.800 -0.103 0.000 2.756 59 G HA2 0.298 4.258 3.960 0.000 0.000 0.678 59 G HA3 0.298 4.258 3.960 0.000 0.000 0.678 59 G C 0.003 174.833 174.900 -0.117 0.000 1.349 59 G CA -0.166 44.883 45.100 -0.084 0.000 0.847 59 G HN 2.068 nan 8.290 nan 0.000 0.548 60 C N -1.535 117.690 119.300 -0.125 0.000 2.435 60 C HA 0.732 5.192 4.460 0.000 0.000 0.333 60 C C 1.528 176.420 174.990 -0.163 0.000 1.202 60 C CA -0.229 58.718 59.018 -0.117 0.000 1.830 60 C CB 0.861 28.559 27.740 -0.070 0.000 2.326 60 C HN 1.099 nan 8.230 nan 0.000 0.507 61 c N 1.485 120.016 118.600 -0.115 0.000 2.696 61 c HA 0.189 4.759 4.570 0.000 0.000 0.264 61 c C 0.707 174.853 174.090 0.093 0.000 1.288 61 c CA 0.028 56.323 56.329 -0.057 0.000 1.717 61 c CB -2.014 40.463 42.510 -0.055 0.000 1.893 61 c HN 1.015 nan 8.230 nan 0.000 0.577 62 N N 2.163 120.896 118.700 0.055 0.000 2.746 62 N HA -0.143 4.597 4.740 0.000 0.000 0.250 62 N C -0.924 174.643 175.510 0.095 0.000 1.055 62 N CA 1.521 54.627 53.050 0.093 0.000 0.699 62 N CB -1.143 37.443 38.487 0.164 0.000 0.919 62 N HN 0.745 nan 8.380 nan 0.000 0.548 63 D N -0.716 119.719 120.400 0.059 0.000 2.625 63 D HA 0.036 4.676 4.640 0.000 0.000 0.203 63 D C 0.287 176.604 176.300 0.029 0.000 1.230 63 D CA -0.341 53.689 54.000 0.050 0.000 0.784 63 D CB 0.841 41.675 40.800 0.057 0.000 1.936 63 D HN -0.120 nan 8.370 nan 0.000 0.522 64 E N 1.739 121.954 120.200 0.025 0.000 2.268 64 E HA -0.028 4.322 4.350 0.000 0.000 0.195 64 E C 1.554 178.161 176.600 0.012 0.000 0.995 64 E CA 0.739 57.149 56.400 0.016 0.000 0.836 64 E CB 0.173 29.883 29.700 0.016 0.000 0.763 64 E HN 0.571 nan 8.360 nan 0.000 0.491 65 G N 0.246 109.056 108.800 0.015 0.000 3.088 65 G HA2 0.219 4.179 3.960 0.000 0.000 0.212 65 G HA3 0.219 4.179 3.960 0.000 0.000 0.212 65 G C 0.463 175.368 174.900 0.010 0.000 1.173 65 G CA -0.083 45.025 45.100 0.012 0.000 0.779 65 G HN -0.012 nan 8.290 nan 0.000 0.540 66 L N 0.085 121.313 121.223 0.008 0.000 2.388 66 L HA 0.562 4.902 4.340 0.000 0.000 0.264 66 L C -0.634 176.228 176.870 -0.014 0.000 0.998 66 L CA -1.089 53.752 54.840 0.001 0.000 0.817 66 L CB 2.549 44.616 42.059 0.012 0.000 1.338 66 L HN 0.279 nan 8.230 nan 0.000 0.414 67 E N 0.424 120.608 120.200 -0.026 0.000 2.312 67 E HA 0.430 4.780 4.350 0.000 0.000 0.267 67 E C -1.373 175.188 176.600 -0.065 0.000 0.894 67 E CA -0.884 55.491 56.400 -0.042 0.000 0.773 67 E CB 2.216 31.895 29.700 -0.034 0.000 1.241 67 E HN 0.496 nan 8.360 nan 0.000 0.432 68 c N 3.155 121.703 118.600 -0.086 0.000 2.303 68 c HA 0.628 5.198 4.570 0.000 0.000 0.341 68 c C -0.002 174.028 174.090 -0.099 0.000 1.244 68 c CA -0.031 56.229 56.329 -0.115 0.000 1.765 68 c CB -1.226 41.194 42.510 -0.149 0.000 2.379 68 c HN 0.525 nan 8.230 nan 0.000 0.530 69 V N 4.837 124.687 119.914 -0.107 0.000 3.040 69 V HA 0.834 4.954 4.120 0.000 0.000 0.312 69 V C -2.676 173.313 176.094 -0.175 0.000 1.115 69 V CA -2.019 60.205 62.300 -0.127 0.000 0.998 69 V CB 1.872 33.638 31.823 -0.096 0.000 1.042 69 V HN 0.709 nan 8.190 nan 0.000 0.433 70 P HA 0.410 nan 4.420 nan 0.000 0.279 70 P C 0.018 177.205 177.300 -0.189 0.000 1.252 70 P CA 0.267 63.163 63.100 -0.340 0.000 0.811 70 P CB 1.889 33.124 31.700 -0.776 0.000 1.035 71 T N -2.611 111.866 114.554 -0.129 0.000 3.174 71 T HA 0.136 4.486 4.350 0.000 0.000 0.252 71 T C 0.353 175.023 174.700 -0.048 0.000 0.984 71 T CA 0.086 62.144 62.100 -0.071 0.000 1.113 71 T CB -0.432 68.411 68.868 -0.041 0.000 1.088 71 T HN 0.407 nan 8.240 nan 0.000 0.442 72 E N 1.702 121.882 120.200 -0.034 0.000 2.081 72 E HA 0.306 4.656 4.350 0.000 0.000 0.281 72 E C -0.992 175.616 176.600 0.015 0.000 0.986 72 E CA -0.310 56.087 56.400 -0.005 0.000 0.796 72 E CB 0.774 30.479 29.700 0.008 0.000 1.085 72 E HN 0.483 nan 8.360 nan 0.000 0.398 73 E N 1.896 122.113 120.200 0.029 0.000 2.222 73 E HA 0.422 4.772 4.350 0.000 0.000 0.267 73 E C -0.673 175.965 176.600 0.063 0.000 0.963 73 E CA -0.642 55.806 56.400 0.080 0.000 0.837 73 E CB 1.865 31.617 29.700 0.087 0.000 1.183 73 E HN 0.546 nan 8.360 nan 0.000 0.403 74 S N 1.563 117.306 115.700 0.072 0.000 2.705 74 S HA 0.511 4.981 4.470 0.000 0.000 0.280 74 S C -1.026 173.602 174.600 0.046 0.000 1.174 74 S CA -1.080 57.149 58.200 0.048 0.000 0.823 74 S CB 1.413 64.636 63.200 0.038 0.000 1.162 74 S HN 0.385 nan 8.310 nan 0.000 0.487 75 N N 0.213 118.935 118.700 0.036 0.000 2.269 75 N HA 0.632 5.372 4.740 0.000 0.000 0.304 75 N C -1.530 174.001 175.510 0.036 0.000 1.072 75 N CA -0.418 52.654 53.050 0.036 0.000 0.802 75 N CB 1.937 40.440 38.487 0.026 0.000 1.348 75 N HN 0.791 nan 8.380 nan 0.000 0.484 76 I N 0.261 120.862 120.570 0.052 0.000 2.647 76 I HA 0.391 4.561 4.170 0.000 0.000 0.295 76 I C -0.815 175.347 176.117 0.075 0.000 1.078 76 I CA -0.321 61.014 61.300 0.058 0.000 1.048 76 I CB 1.879 39.914 38.000 0.058 0.000 1.239 76 I HN 0.284 nan 8.210 nan 0.000 0.421 77 T N 8.021 122.606 114.554 0.052 0.000 2.797 77 T HA 0.599 4.949 4.350 0.000 0.000 0.279 77 T C -0.512 174.228 174.700 0.066 0.000 0.991 77 T CA -0.491 61.629 62.100 0.033 0.000 0.979 77 T CB 1.245 70.114 68.868 0.002 0.000 0.943 77 T HN 0.440 nan 8.240 nan 0.000 0.444 78 M N 2.360 122.017 119.600 0.096 0.000 2.464 78 M HA 0.363 4.843 4.480 0.000 0.000 0.308 78 M C -0.330 176.020 176.300 0.083 0.000 1.127 78 M CA -0.841 54.529 55.300 0.117 0.000 0.913 78 M CB 2.552 35.280 32.600 0.214 0.000 1.689 78 M HN 0.410 nan 8.290 nan 0.000 0.445 79 Q N 3.173 123.008 119.800 0.058 0.000 2.286 79 Q HA 0.388 4.728 4.340 0.000 0.000 0.267 79 Q C -0.971 175.065 176.000 0.060 0.000 1.028 79 Q CA 0.271 56.101 55.803 0.046 0.000 0.901 79 Q CB 0.907 29.665 28.738 0.033 0.000 1.183 79 Q HN 0.415 nan 8.270 nan 0.000 0.392 80 I N 3.245 123.854 120.570 0.065 0.000 2.498 80 I HA 0.223 4.394 4.170 0.000 0.000 0.290 80 I C -0.166 175.998 176.117 0.079 0.000 1.032 80 I CA -1.121 60.234 61.300 0.092 0.000 1.073 80 I CB 1.587 39.668 38.000 0.135 0.000 1.251 80 I HN 0.639 nan 8.210 nan 0.000 0.426 81 M N 7.456 127.104 119.600 0.081 0.000 2.188 81 M HA 0.263 4.743 4.480 0.000 0.000 0.354 81 M C -0.531 175.830 176.300 0.102 0.000 1.342 81 M CA 0.606 55.937 55.300 0.053 0.000 1.117 81 M CB -0.049 32.576 32.600 0.043 0.000 1.670 81 M HN 0.408 nan 8.290 nan 0.000 0.466 82 R N 6.667 127.176 120.500 0.015 0.000 2.358 82 R HA 0.531 4.871 4.340 0.000 0.000 0.309 82 R C -1.070 175.195 176.300 -0.058 0.000 1.026 82 R CA -0.486 55.644 56.100 0.050 0.000 0.909 82 R CB 0.327 30.743 30.300 0.192 0.000 1.153 82 R HN 0.727 nan 8.270 nan 0.000 0.515 83 I N 2.255 122.759 120.570 -0.110 0.000 2.428 83 I HA 0.189 4.359 4.170 0.000 0.000 0.289 83 I C 0.367 176.342 176.117 -0.237 0.000 1.019 83 I CA -0.294 60.930 61.300 -0.127 0.000 1.351 83 I CB 1.098 39.035 38.000 -0.104 0.000 1.412 83 I HN 0.379 nan 8.210 nan 0.000 0.513 84 K N 8.006 128.268 120.400 -0.230 0.000 2.579 84 K HA 0.384 4.704 4.320 0.000 0.000 0.225 84 K C -2.539 173.975 176.600 -0.144 0.000 0.992 84 K CA -1.757 54.375 56.287 -0.259 0.000 1.018 84 K CB 1.098 33.375 32.500 -0.371 0.000 1.249 84 K HN 0.179 nan 8.250 nan 0.000 0.489 85 P HA -0.113 nan 4.420 nan 0.000 0.263 85 P C -0.737 176.541 177.300 -0.037 0.000 1.175 85 P CA 0.708 63.731 63.100 -0.128 0.000 0.761 85 P CB 0.228 31.884 31.700 -0.073 0.000 0.794 86 H N -0.314 118.728 119.070 -0.047 0.000 2.899 86 H HA -0.195 4.361 4.556 0.000 0.000 0.282 86 H C 0.644 175.943 175.328 -0.048 0.000 1.198 86 H CA 1.410 57.434 56.048 -0.039 0.000 1.140 86 H CB -1.577 28.167 29.762 -0.029 0.000 1.317 86 H HN 0.589 nan 8.280 nan 0.000 0.375 87 Q N -0.812 118.986 119.800 -0.004 0.000 2.035 87 Q HA 0.451 4.791 4.340 0.000 0.000 0.158 87 Q C 0.650 176.607 176.000 -0.071 0.000 0.557 87 Q CA 0.489 56.272 55.803 -0.035 0.000 0.817 87 Q CB 1.911 30.616 28.738 -0.055 0.000 1.066 87 Q HN 0.381 nan 8.270 nan 0.000 0.353 88 G N 0.289 109.027 108.800 -0.104 0.000 2.466 88 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 88 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 88 G C -2.029 172.820 174.900 -0.085 0.000 1.460 88 G CA -0.721 44.318 45.100 -0.102 0.000 0.791 88 G HN 0.217 nan 8.290 nan 0.000 0.505 89 Q N -0.545 119.244 119.800 -0.019 0.000 2.416 89 Q HA 0.841 5.181 4.340 0.000 0.000 0.279 89 Q C -0.991 175.152 176.000 0.238 0.000 1.101 89 Q CA -1.203 54.659 55.803 0.099 0.000 0.830 89 Q CB 2.900 31.657 28.738 0.032 0.000 1.402 89 Q HN 0.923 nan 8.270 nan 0.000 0.445 90 H N -1.084 117.973 119.070 -0.022 0.000 3.024 90 H HA 0.340 4.896 4.556 0.000 0.000 0.324 90 H C -1.445 173.910 175.328 0.044 0.000 1.347 90 H CA -1.228 54.826 56.048 0.010 0.000 1.182 90 H CB 0.370 30.139 29.762 0.011 0.000 1.889 90 H HN 0.592 nan 8.280 nan 0.000 0.528 91 I N 2.159 122.755 120.570 0.042 0.000 2.308 91 I HA 0.366 4.536 4.170 0.000 0.000 0.293 91 I C 1.103 177.197 176.117 -0.039 0.000 1.078 91 I CA 0.351 61.644 61.300 -0.012 0.000 1.292 91 I CB 0.219 38.236 38.000 0.028 0.000 1.423 91 I HN 0.742 nan 8.210 nan 0.000 0.493 92 G N 5.485 114.224 108.800 -0.101 0.000 2.400 92 G HA2 0.487 4.447 3.960 0.000 0.000 0.333 92 G HA3 0.487 4.447 3.960 0.000 0.000 0.333 92 G C -0.531 174.370 174.900 0.001 0.000 1.143 92 G CA -0.506 44.565 45.100 -0.048 0.000 0.914 92 G HN 0.574 nan 8.290 nan 0.000 0.480 93 E N 1.193 121.399 120.200 0.009 0.000 2.152 93 E HA 0.252 4.602 4.350 0.000 0.000 0.285 93 E C -0.195 176.385 176.600 -0.035 0.000 1.043 93 E CA 0.154 56.554 56.400 -0.001 0.000 0.839 93 E CB 1.214 30.915 29.700 0.002 0.000 1.069 93 E HN 0.310 nan 8.360 nan 0.000 0.399 94 M N 2.083 121.637 119.600 -0.076 0.000 2.227 94 M HA 0.215 4.695 4.480 0.000 0.000 0.335 94 M C -0.100 175.944 176.300 -0.428 0.000 1.053 94 M CA -0.600 54.562 55.300 -0.230 0.000 0.973 94 M CB 2.049 34.474 32.600 -0.293 0.000 1.623 94 M HN 0.301 nan 8.290 nan 0.000 0.434 95 S N 2.697 118.168 115.700 -0.381 0.000 2.562 95 S HA 0.728 5.198 4.470 0.000 0.000 0.275 95 S C -1.172 173.060 174.600 -0.614 0.000 1.281 95 S CA -0.300 57.709 58.200 -0.317 0.000 1.045 95 S CB 0.413 63.547 63.200 -0.111 0.000 0.962 95 S HN 0.447 nan 8.310 nan 0.000 0.503 96 F N 2.348 122.276 119.950 -0.038 0.000 2.588 96 F HA 0.501 5.028 4.527 0.000 0.000 0.310 96 F C -0.343 175.413 175.800 -0.073 0.000 1.082 96 F CA -1.052 56.882 58.000 -0.109 0.000 0.929 96 F CB 1.545 40.441 39.000 -0.172 0.000 1.254 96 F HN 0.470 nan 8.300 nan 0.000 0.455 97 L N 2.950 124.246 121.223 0.121 0.000 2.331 97 L HA 0.388 4.728 4.340 0.000 0.000 0.278 97 L C -0.490 176.360 176.870 -0.034 0.000 1.106 97 L CA 0.404 55.274 54.840 0.049 0.000 0.824 97 L CB 0.491 42.580 42.059 0.050 0.000 1.142 97 L HN 0.618 nan 8.230 nan 0.000 0.443 98 Q N 3.136 122.925 119.800 -0.019 0.000 2.416 98 Q HA 0.436 4.776 4.340 0.000 0.000 0.279 98 Q C -1.366 174.655 176.000 0.035 0.000 1.101 98 Q CA -0.843 54.910 55.803 -0.085 0.000 0.830 98 Q CB 2.097 30.818 28.738 -0.028 0.000 1.402 98 Q HN 0.680 nan 8.270 nan 0.000 0.445 99 H N 0.631 119.687 119.070 -0.024 0.000 2.481 99 H HA 0.291 4.848 4.556 0.000 0.000 0.333 99 H C -0.034 175.281 175.328 -0.022 0.000 1.066 99 H CA -0.784 55.248 56.048 -0.026 0.000 1.209 99 H CB 1.274 31.010 29.762 -0.042 0.000 1.445 99 H HN 0.505 nan 8.280 nan 0.000 0.488 100 N N 1.517 120.283 118.700 0.110 0.000 2.414 100 N HA 0.056 4.797 4.740 0.000 0.000 0.177 100 N C -0.264 175.272 175.510 0.044 0.000 1.062 100 N CA 0.584 53.669 53.050 0.059 0.000 0.890 100 N CB 0.867 39.380 38.487 0.044 0.000 1.070 100 N HN 0.487 nan 8.380 nan 0.000 0.454 101 K N -0.082 120.335 120.400 0.028 0.000 2.525 101 K HA 0.453 4.773 4.320 0.000 0.000 0.254 101 K C -1.534 175.052 176.600 -0.023 0.000 0.934 101 K CA -0.468 55.828 56.287 0.014 0.000 0.802 101 K CB 2.048 34.555 32.500 0.013 0.000 1.295 101 K HN -0.081 nan 8.250 nan 0.000 0.433 102 c N 1.380 119.968 118.600 -0.020 0.000 2.562 102 c HA 0.634 5.204 4.570 0.000 0.000 0.332 102 c C -0.467 173.595 174.090 -0.047 0.000 1.201 102 c CA -0.709 55.583 56.329 -0.061 0.000 1.803 102 c CB 1.397 43.862 42.510 -0.075 0.000 2.328 102 c HN 0.842 nan 8.230 nan 0.000 0.500 103 E N -0.428 119.730 120.200 -0.068 0.000 2.390 103 E HA 0.414 4.764 4.350 0.000 0.000 0.277 103 E C -1.579 174.981 176.600 -0.067 0.000 0.939 103 E CA -0.443 55.931 56.400 -0.043 0.000 0.769 103 E CB 1.771 31.461 29.700 -0.018 0.000 1.251 103 E HN 0.762 nan 8.360 nan 0.000 0.450 104 c N 2.986 121.559 118.600 -0.046 0.000 2.415 104 c HA 0.546 5.116 4.570 0.000 0.000 0.369 104 c C 0.100 174.182 174.090 -0.013 0.000 1.279 104 c CA -0.426 55.876 56.329 -0.045 0.000 1.886 104 c CB -0.558 41.944 42.510 -0.013 0.000 2.468 104 c HN 0.450 nan 8.230 nan 0.000 0.553 105 R N 2.595 123.082 120.500 -0.022 0.000 2.836 105 R HA 0.521 4.862 4.340 0.000 0.000 0.269 105 R C -3.002 173.292 176.300 -0.010 0.000 1.010 105 R CA -1.685 54.407 56.100 -0.013 0.000 0.930 105 R CB 1.668 31.954 30.300 -0.024 0.000 1.218 105 R HN 0.314 nan 8.270 nan 0.000 0.473 106 P HA 0.221 nan 4.420 nan 0.000 0.278 106 P C -0.420 176.876 177.300 -0.007 0.000 1.238 106 P CA -0.336 62.763 63.100 -0.002 0.000 0.794 106 P CB 0.780 32.481 31.700 0.002 0.000 0.955 107 K N 0.000 120.397 120.400 -0.005 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 107 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543